[1,3]thiazolo[3,2-b]pyridazin-4-ium

C6H5N2S+ — CID 57465027

IUPAC[1,3]thiazolo[3,2-b]pyridazin-4-ium
SMILESc1cn[n+]2ccsc2c1
InChIInChI=1S/C6H5N2S/c1-2-6-8(7-3-1)4-5-9-6/h1-5H/q+1
InChIKeyKDKOAHKKMSIXEV-UHFFFAOYSA-N
MW137.19 g/mol
LogP0.88
Rot. Bonds

About [1,3]thiazolo[3,2-b]pyridazin-4-ium

[1,3]thiazolo[3,2-b]pyridazin-4-ium (PubChem CID 57465027) has the molecular formula C6H5N2S+ and a molecular weight of 137.19 g/mol. Its IUPAC name is [1,3]thiazolo[3,2-b]pyridazin-4-ium.

Molecular Properties

Compound Name[1,3]thiazolo[3,2-b]pyridazin-4-ium
PubChem CID57465027
Molecular FormulaC6H5N2S+
Molecular Weight137.19 g/mol
Exact Mass137.02
IUPAC Name[1,3]thiazolo[3,2-b]pyridazin-4-ium
SMILESc1cn[n+]2ccsc2c1
InChIInChI=1S/C6H5N2S/c1-2-6-8(7-3-1)4-5-9-6/h1-5H/q+1
InChIKeyKDKOAHKKMSIXEV-UHFFFAOYSA-N
XLogP0.88
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3]thiazolo[3,2-b]pyridazin-4-ium?
The IUPAC name of [1,3]thiazolo[3,2-b]pyridazin-4-ium (CID 57465027) is [1,3]thiazolo[3,2-b]pyridazin-4-ium.
What is the SMILES notation for [1,3]thiazolo[3,2-b]pyridazin-4-ium?
The canonical SMILES for [1,3]thiazolo[3,2-b]pyridazin-4-ium is c1cn[n+]2ccsc2c1.
What is the InChIKey of [1,3]thiazolo[3,2-b]pyridazin-4-ium?
The InChIKey is KDKOAHKKMSIXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N2S/c1-2-6-8(7-3-1)4-5-9-6/h1-5H/q+1.
What are the key properties of [1,3]thiazolo[3,2-b]pyridazin-4-ium?
[1,3]thiazolo[3,2-b]pyridazin-4-ium has a molecular weight of 137.19 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]thiazolo[3,2-b]pyridazin-4-ium is sourced from PubChem (CID 57465027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).